USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 hydrogens (9 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 HIS : no HD1:sc= -1.13 K(o=-1.1,f=-0.011) USER MOD Single : A 1 HIS N :NH3+ -157:sc= -0.322 (180deg=-1.27) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0181 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 147:sc= -2.33 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -24.024 6.172 22.452 1.00 0.00 N ATOM 2 CA HIS A 1 -24.824 6.238 21.201 1.00 0.00 C ATOM 3 C HIS A 1 -23.922 6.249 19.971 1.00 0.00 C ATOM 4 O HIS A 1 -23.474 7.306 19.525 1.00 0.00 O ATOM 5 CB HIS A 1 -25.683 7.504 21.239 1.00 0.00 C ATOM 6 CG HIS A 1 -26.434 7.678 22.523 1.00 0.00 C ATOM 7 ND1 HIS A 1 -27.795 7.480 22.632 1.00 0.00 N ATOM 8 CD2 HIS A 1 -26.007 8.031 23.758 1.00 0.00 C ATOM 9 CE1 HIS A 1 -28.172 7.705 23.879 1.00 0.00 C ATOM 10 NE2 HIS A 1 -27.106 8.040 24.581 1.00 0.00 N ATOM 0 H1 HIS A 1 -24.609 5.782 23.218 1.00 0.00 H new ATOM 0 H2 HIS A 1 -23.196 5.560 22.303 1.00 0.00 H new ATOM 0 H3 HIS A 1 -23.706 7.128 22.711 1.00 0.00 H new ATOM 0 HA HIS A 1 -25.459 5.355 21.134 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -25.043 8.372 21.081 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -26.393 7.477 20.413 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -24.991 8.262 24.043 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -29.180 7.628 24.258 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -27.100 8.269 25.575 1.00 0.00 H new HETATM 21 N AIB A 2 -23.657 5.064 19.428 1.00 0.00 N HETATM 22 CA AIB A 2 -22.803 4.932 18.245 1.00 0.00 C HETATM 23 C AIB A 2 -23.405 5.733 17.087 1.00 0.00 C HETATM 24 O AIB A 2 -22.724 6.545 16.459 1.00 0.00 O HETATM 25 CB1 AIB A 2 -22.686 3.471 17.857 1.00 0.00 C HETATM 26 CB2 AIB A 2 -21.409 5.439 18.558 1.00 0.00 C HETATM 0 H AIB A 2 -24.020 4.180 19.786 1.00 0.00 H new HETATM 0 HB11 AIB A 2 -22.050 3.378 16.977 1.00 0.00 H new HETATM 0 HB12 AIB A 2 -22.248 2.909 18.682 1.00 0.00 H new HETATM 0 HB13 AIB A 2 -23.676 3.074 17.633 1.00 0.00 H new HETATM 0 HB21 AIB A 2 -20.778 5.338 17.675 1.00 0.00 H new HETATM 0 HB22 AIB A 2 -21.460 6.488 18.850 1.00 0.00 H new HETATM 0 HB23 AIB A 2 -20.985 4.856 19.375 1.00 0.00 H new ATOM 34 N GLU A 3 -24.685 5.499 16.813 1.00 0.00 N ATOM 35 CA GLU A 3 -25.377 6.196 15.733 1.00 0.00 C ATOM 36 C GLU A 3 -25.264 7.710 15.898 1.00 0.00 C ATOM 37 O GLU A 3 -25.316 8.455 14.920 1.00 0.00 O ATOM 38 CB GLU A 3 -26.850 5.785 15.693 1.00 0.00 C ATOM 39 CG GLU A 3 -27.643 6.466 14.589 1.00 0.00 C ATOM 40 CD GLU A 3 -27.031 6.258 13.218 1.00 0.00 C ATOM 41 OE1 GLU A 3 -26.652 5.110 12.905 1.00 0.00 O ATOM 42 OE2 GLU A 3 -26.931 7.243 12.456 1.00 0.00 O ATOM 0 H GLU A 3 -25.264 4.832 17.324 1.00 0.00 H new ATOM 0 HA GLU A 3 -24.902 5.915 14.793 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -26.914 4.705 15.561 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -27.309 6.016 16.654 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -28.663 6.082 14.589 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -27.705 7.534 14.797 1.00 0.00 H new ATOM 49 N GLY A 4 -25.107 8.157 17.140 1.00 0.00 N ATOM 50 CA GLY A 4 -24.988 9.578 17.406 1.00 0.00 C ATOM 51 C GLY A 4 -23.707 10.165 16.847 1.00 0.00 C ATOM 52 O GLY A 4 -23.717 11.247 16.259 1.00 0.00 O ATOM 0 H GLY A 4 -25.060 7.561 17.966 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -25.842 10.099 16.973 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -25.023 9.748 18.482 1.00 0.00 H new ATOM 56 N THR A 5 -22.601 9.450 17.031 1.00 0.00 N ATOM 57 CA THR A 5 -21.304 9.903 16.541 1.00 0.00 C ATOM 58 C THR A 5 -20.995 11.320 17.017 1.00 0.00 C ATOM 59 O THR A 5 -21.783 11.927 17.742 1.00 0.00 O ATOM 60 CB THR A 5 -21.240 9.866 15.002 1.00 0.00 C ATOM 61 OG1 THR A 5 -22.247 8.984 14.491 1.00 0.00 O ATOM 62 CG2 THR A 5 -19.870 9.406 14.527 1.00 0.00 C ATOM 0 H THR A 5 -22.578 8.553 17.517 1.00 0.00 H new ATOM 0 HA THR A 5 -20.559 9.218 16.946 1.00 0.00 H new ATOM 0 HB THR A 5 -21.416 10.875 14.630 1.00 0.00 H new ATOM 0 HG1 THR A 5 -22.201 8.967 13.512 1.00 0.00 H new ATOM 0 HG21 THR A 5 -19.850 9.388 13.437 1.00 0.00 H new ATOM 0 HG22 THR A 5 -19.108 10.094 14.893 1.00 0.00 H new ATOM 0 HG23 THR A 5 -19.669 8.405 14.910 1.00 0.00 H new ATOM 70 N PHE A 6 -19.845 11.841 16.603 1.00 0.00 N ATOM 71 CA PHE A 6 -19.433 13.186 16.985 1.00 0.00 C ATOM 72 C PHE A 6 -20.400 14.231 16.434 1.00 0.00 C ATOM 73 O PHE A 6 -20.551 15.312 17.004 1.00 0.00 O ATOM 74 CB PHE A 6 -18.016 13.470 16.482 1.00 0.00 C ATOM 75 CG PHE A 6 -17.428 14.740 17.028 1.00 0.00 C ATOM 76 CD1 PHE A 6 -16.907 14.782 18.311 1.00 0.00 C ATOM 77 CD2 PHE A 6 -17.394 15.891 16.257 1.00 0.00 C ATOM 78 CE1 PHE A 6 -16.364 15.949 18.816 1.00 0.00 C ATOM 79 CE2 PHE A 6 -16.853 17.060 16.756 1.00 0.00 C ATOM 80 CZ PHE A 6 -16.337 17.089 18.037 1.00 0.00 C ATOM 0 H PHE A 6 -19.181 11.352 16.002 1.00 0.00 H new ATOM 0 HA PHE A 6 -19.444 13.246 18.073 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -17.369 12.635 16.751 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -18.030 13.524 15.393 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.925 13.893 18.924 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -17.795 15.874 15.254 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -15.962 15.969 19.818 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.833 17.950 16.145 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.913 18.002 18.429 1.00 0.00 H new ATOM 90 N THR A 7 -21.052 13.901 15.323 1.00 0.00 N ATOM 91 CA THR A 7 -22.004 14.812 14.695 1.00 0.00 C ATOM 92 C THR A 7 -23.094 15.234 15.675 1.00 0.00 C ATOM 93 O THR A 7 -23.243 16.416 15.981 1.00 0.00 O ATOM 94 CB THR A 7 -22.663 14.170 13.460 1.00 0.00 C ATOM 95 OG1 THR A 7 -21.658 13.632 12.592 1.00 0.00 O ATOM 96 CG2 THR A 7 -23.502 15.189 12.703 1.00 0.00 C ATOM 0 H THR A 7 -20.939 13.010 14.839 1.00 0.00 H new ATOM 0 HA THR A 7 -21.440 15.691 14.384 1.00 0.00 H new ATOM 0 HB THR A 7 -23.316 13.367 13.801 1.00 0.00 H new ATOM 0 HG1 THR A 7 -22.085 13.224 11.810 1.00 0.00 H new ATOM 0 HG21 THR A 7 -23.957 14.712 11.835 1.00 0.00 H new ATOM 0 HG22 THR A 7 -24.284 15.574 13.357 1.00 0.00 H new ATOM 0 HG23 THR A 7 -22.866 16.011 12.374 1.00 0.00 H new ATOM 104 N SER A 8 -23.854 14.259 16.163 1.00 0.00 N ATOM 105 CA SER A 8 -24.931 14.530 17.108 1.00 0.00 C ATOM 106 C SER A 8 -24.385 14.693 18.523 1.00 0.00 C ATOM 107 O SER A 8 -24.851 15.539 19.285 1.00 0.00 O ATOM 108 CB SER A 8 -25.963 13.401 17.074 1.00 0.00 C ATOM 109 OG SER A 8 -25.499 12.264 17.782 1.00 0.00 O ATOM 0 H SER A 8 -23.744 13.275 15.920 1.00 0.00 H new ATOM 0 HA SER A 8 -25.413 15.463 16.814 1.00 0.00 H new ATOM 0 HB2 SER A 8 -26.900 13.747 17.510 1.00 0.00 H new ATOM 0 HB3 SER A 8 -26.174 13.128 16.040 1.00 0.00 H new ATOM 0 HG SER A 8 -26.258 11.807 18.201 1.00 0.00 H new ATOM 115 N ASP A 9 -23.394 13.877 18.867 1.00 0.00 N ATOM 116 CA ASP A 9 -22.784 13.930 20.190 1.00 0.00 C ATOM 117 C ASP A 9 -22.144 15.292 20.446 1.00 0.00 C ATOM 118 O ASP A 9 -21.992 15.709 21.594 1.00 0.00 O ATOM 119 CB ASP A 9 -21.735 12.826 20.335 1.00 0.00 C ATOM 120 CG ASP A 9 -21.160 12.755 21.736 1.00 0.00 C ATOM 121 OD1 ASP A 9 -21.952 12.716 22.701 1.00 0.00 O ATOM 122 OD2 ASP A 9 -19.918 12.740 21.869 1.00 0.00 O ATOM 0 H ASP A 9 -22.996 13.171 18.247 1.00 0.00 H new ATOM 0 HA ASP A 9 -23.570 13.776 20.929 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -22.184 11.866 20.081 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -20.928 12.999 19.623 1.00 0.00 H new ATOM 127 N PHE A 10 -21.771 15.980 19.369 1.00 0.00 N ATOM 128 CA PHE A 10 -21.147 17.296 19.477 1.00 0.00 C ATOM 129 C PHE A 10 -19.803 17.206 20.195 1.00 0.00 C ATOM 130 O PHE A 10 -18.749 17.207 19.560 1.00 0.00 O ATOM 131 CB PHE A 10 -22.078 18.269 20.210 1.00 0.00 C ATOM 132 CG PHE A 10 -21.459 19.612 20.482 1.00 0.00 C ATOM 133 CD1 PHE A 10 -20.925 20.366 19.449 1.00 0.00 C ATOM 134 CD2 PHE A 10 -21.412 20.120 21.770 1.00 0.00 C ATOM 135 CE1 PHE A 10 -20.356 21.601 19.696 1.00 0.00 C ATOM 136 CE2 PHE A 10 -20.843 21.354 22.024 1.00 0.00 C ATOM 137 CZ PHE A 10 -20.315 22.095 20.985 1.00 0.00 C ATOM 0 H PHE A 10 -21.890 15.648 18.412 1.00 0.00 H new ATOM 0 HA PHE A 10 -20.970 17.671 18.469 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -22.982 18.409 19.617 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -22.384 17.822 21.156 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -20.954 19.984 18.439 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -21.825 19.545 22.586 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -19.944 22.179 18.882 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -20.811 21.738 23.033 1.00 0.00 H new ATOM 0 HZ PHE A 10 -19.871 23.060 21.180 1.00 0.00 H new ATOM 147 N PHE A 11 -19.846 17.132 21.521 1.00 0.00 N ATOM 148 CA PHE A 11 -18.630 17.044 22.321 1.00 0.00 C ATOM 149 C PHE A 11 -18.944 16.579 23.739 1.00 0.00 C ATOM 150 O PHE A 11 -18.282 15.690 24.273 1.00 0.00 O ATOM 151 CB PHE A 11 -17.925 18.401 22.361 1.00 0.00 C ATOM 152 CG PHE A 11 -16.428 18.298 22.428 1.00 0.00 C ATOM 153 CD1 PHE A 11 -15.809 17.720 23.525 1.00 0.00 C ATOM 154 CD2 PHE A 11 -15.640 18.780 21.395 1.00 0.00 C ATOM 155 CE1 PHE A 11 -14.432 17.625 23.590 1.00 0.00 C ATOM 156 CE2 PHE A 11 -14.263 18.688 21.455 1.00 0.00 C ATOM 157 CZ PHE A 11 -13.658 18.110 22.554 1.00 0.00 C ATOM 0 H PHE A 11 -20.709 17.131 22.064 1.00 0.00 H new ATOM 0 HA PHE A 11 -17.970 16.311 21.857 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -18.202 18.972 21.475 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -18.282 18.961 23.225 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -16.410 17.340 24.338 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -16.108 19.233 20.533 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -13.961 17.172 24.450 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -13.660 19.068 20.643 1.00 0.00 H new ATOM 0 HZ PHE A 11 -12.582 18.037 22.603 1.00 0.00 H new HETATM 167 N NH2 A 12 -19.958 17.183 24.349 1.00 0.00 N TER 170 NH2 A 12